GENERAL INFO

Title: 000149534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -551.569734730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5851 -0.3561 -0.0002 6.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8576 -61.8270 -70.5799 4.4025 -0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -551.569742826 Eh
Zero-point correction 0.139573 Eh
Thermal correction to Energy 0.148687 Eh
Thermal correction to Enthalpy 0.149632 Eh
Thermal correction to Gibbs Free Energy 0.104761 Eh
Sum of electronic and zero-point Energies -551.430170 Eh
Sum of electronic and thermal Energies -551.421055 Eh
Sum of electronic and thermal Enthalpies -551.420111 Eh
Sum of electronic and thermal Free Energies -551.464982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5799 0.4421 0.0002 6.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9724 -61.9246 -70.5800 -4.4475 0.0000 -0.0009

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